期刊
PHYSICAL REVIEW B
卷 61, 期 23, 页码 16229-16240出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.61.16229
关键词
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The application of resonant inelastic x-ray scattering and resonantly excited x-ray emission to adsorbates has evolved into a powerful technique to investigate the valence electronic structure of adsorbates in an atom-specific and orbital-symmetry-selective way. A surprisingly simple interpretation of spectral features in a one-electron ground-state interpretation has been found empirically. In this work c(2 x 2)CO/Cu(100) is used as a prototypical system to investigate and rationalize the ground-state interpretation for adsorbates on metal surfaces, employing experimental data and ab initio calculations in different approximations. We conclude that the observed agreement between experiment and the one-electron ground-state interpretation could be due to a cancellation of dynamic con-hole effects and valence-hole relaxation. This hypothesis should be tested further by improving theoretical techniques to include the fully relaxed valence-hole final states, not possible for adsorbate systems at present. An alternative interpretation is that the inelastic x-ray scattering process is a true one-step process without the formation of a relaxed core-hole intermediate state and small differential final-state effects. In any case, resonant inelastic x-ray scattering and resonantly excited x-ray emission applied to adsorbates can be interpreted as an atom-specific and orbital-symmetry-selective projection of the ground-state electronic structure.
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